PC-Compounds ::= {
  {
    id {
      id cid 67825838
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15
      },
      aid2 {
        14,
        41,
        3,
        4,
        5,
        9,
        6,
        16,
        17,
        7,
        18,
        19,
        10,
        20,
        21,
        8,
        22,
        23,
        8,
        24,
        25,
        26,
        27,
        12,
        28,
        11,
        29,
        30,
        13,
        31,
        32,
        14,
        33,
        15,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 9,
        ltop 2,
        lbottom 28,
        right 12,
        rtop 14,
        rbottom 33,
        parity any,
        type planar
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { 231, 10, -2 },
              { 531, 10, -2 },
              { 4444, 10, -3 },
              { 6176, 10, -3 },
              { 581, 10, -2 },
              { 4444, 10, -3 },
              { 6176, 10, -3 },
              { 531, 10, -2 },
              { 481, 10, -2 },
              { 681, 10, -2 },
              { 731, 10, -2 },
              { 381, 10, -2 },
              { 831, 10, -2 },
              { 331, 10, -2 },
              { 881, 10, -2 },
              { 42319, 10, -4 },
              { 38334, 10, -4 },
              { 67866, 10, -4 },
              { 63881, 10, -4 },
              { 59177, 10, -4 },
              { 52274, 10, -4 },
              { 38334, 10, -4 },
              { 42319, 10, -4 },
              { 63881, 10, -4 },
              { 67866, 10, -4 },
              { 49115, 10, -4 },
              { 57085, 10, -4 },
              { 512, 10, -2 },
              { 67023, 10, -4 },
              { 73926, 10, -4 },
              { 74177, 10, -4 },
              { 67274, 10, -4 },
              { 35, 10, -1 },
              { 82023, 10, -4 },
              { 88926, 10, -4 },
              { 38926, 10, -4 },
              { 32023, 10, -4 },
              { 93469, 10, -4 },
              { 912, 10, -2 },
              { 82731, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { 1433, 10, -3 },
              { -299, 10, -3 },
              { -799, 10, -3 },
              { -799, 10, -3 },
              { 567, 10, -3 },
              { -1799, 10, -3 },
              { -1799, 10, -3 },
              { -2299, 10, -3 },
              { 567, 10, -3 },
              { 567, 10, -3 },
              { 1433, 10, -3 },
              { 567, 10, -3 },
              { 1433, 10, -3 },
              { 1433, 10, -3 },
              { 2299, 10, -3 },
              { -2164, 10, -4 },
              { -9067, 10, -4 },
              { -9067, 10, -4 },
              { -2164, 10, -4 },
              { 11776, 10, -4 },
              { 779, 10, -3 },
              { -16914, 10, -4 },
              { -23816, 10, -4 },
              { -23816, 10, -4 },
              { -16914, 10, -4 },
              { -2774, 10, -3 },
              { -2774, 10, -3 },
              { 11039, 10, -4 },
              { -436, 10, -4 },
              { 3549, 10, -4 },
              { 20436, 10, -4 },
              { 16451, 10, -4 },
              { 301, 10, -4 },
              { 8224, 10, -4 },
              { 1221, 10, -3 },
              { 16451, 10, -4 },
              { 20436, 10, -4 },
              { 1989, 10, -3 },
              { 2836, 10, -3 },
              { 2609, 10, -3 },
              { 197, 10, -2 }
            },
            style {
              annotation {
                crossed
              },
              aid1 {
                9
              },
              aid2 {
                12
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 178, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 6
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07020000000000000000000000000000000000000003000
00000000000000000000001A00000800000E00A080020200000002008000204200000000002000
000808000000080014020001000010000080000810030080C00F00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(1-pentylcyclohexyl)prop-2-en-1-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(1-pentylcyclohexyl)-2-propen-1-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(1-pentylcyclohexyl)prop-2-en-1-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(1-pentylcyclohexyl)prop-2-en-1-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(1-pentylcyclohexyl)prop-2-en-1-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-(1-amylcyclohexyl)prop-2-en-1-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C14H26O/c1-2-3-5-9-14(12-8-13-15)10-6-4-7-11-14/h
8,12,15H,2-7,9-11,13H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "FHMPADFGAOTWGI-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 53, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "210.198365449"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C14H26O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "210.36"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCC1(CCCCC1)C=CCO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCC1(CCCCC1)C=CCO"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 202, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "210.198365449"
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}